[Wien] case.inst and spin orbit interaction

li wf liwanf at hotmail.com
Tue Nov 22 03:05:06 CET 2005


dear wien users,

     i am a new comer and i have some questions here. in the case.inst 
file, what does the occupation number mean? for Zn it has an Ar 3d10 4s2 
configure, but why it can also be discribed as Ne 6 and Ar 3. what do the 3 
and 6 mean? and how to split the electrons into spin-up and spin-down?
     and the last question is to perform a spin-polarized calculation, is 
it necessary to add spin-orbit interaction?
   
    thank you very much.

    best regards,

wane

_________________________________________________________________
与联机的朋友进行交流,请使用 MSN Messenger:  http://messenger.msn.com/cn  



More information about the Wien mailing list